3D structure for 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine (DB08146)

46937128
  -OEChem-10051721153D

37 40  0     0  0  0  0  0  0999 V2000
    1.0953   -1.6617   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -1.2529   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -0.9107   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    1.3061    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507   -0.5832   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -2.1540    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -2.1358   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -0.7399   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    0.6092    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -3.0306   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -3.0406    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    1.4802    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523    1.1319    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    0.9685    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -0.4164   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    1.3829    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    1.3846   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    1.7802    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    1.8866    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    1.8882   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507   -0.0319   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    2.1393    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262   -1.3418   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724   -2.7070   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -1.3675    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -2.7337    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -3.6157    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -3.5965   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    2.5568    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.1948    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092    1.1982   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    2.8633    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    2.0826    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    2.0855   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    2.5316    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647   -1.5873   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6518    0.0330   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  2  0  0  0  0
  3 15  1  0  0  0  0
  3 21  2  0  0  0  0
  4 18  2  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08146

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QFWNOFXQNCLFBC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=NC2=C(C=N1)C=C(C1=CC=CC=C1)C(=N2)N1CC=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5/c18-17-19-11-13-10-14(12-6-2-1-3-7-12)16(20-15(13)21-17)22-8-4-5-9-22/h1-7,10-11H,8-9H2,(H2,18,19,20,21)

> <INCHI_KEY>
QFWNOFXQNCLFBC-UHFFFAOYSA-N

> <FORMULA>
C17H15N5

> <MOLECULAR_WEIGHT>
289.3345

> <EXACT_MASS>
289.132745505

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003042109668483742

> <JCHEM_AVERAGE_POLARIZABILITY>
31.405703414027744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(2,5-dihydro-1H-pyrrol-1-yl)-6-phenylpyrido[2,3-d]pyrimidin-2-amine

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.0876722143333337

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.824442516340905

> <JCHEM_PKA_STRONGEST_BASIC>
4.484459497367847

> <JCHEM_POLAR_SURFACE_AREA>
67.92999999999999

> <JCHEM_REFRACTIVITY>
91.09070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine (DB08146)

Structure for 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine (DB08146)